GENERAL INFO

Title: 000014110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 1 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -953.055003132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1994 2.9732 -3.1504 4.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5270 -89.1946 -86.5110 3.8768 -7.5078 4.9281

JOB |

Energies

Energy Value Units
SCF Done: -953.055036922 Eh
Zero-point correction 0.204369 Eh
Thermal correction to Energy 0.218664 Eh
Thermal correction to Enthalpy 0.219608 Eh
Thermal correction to Gibbs Free Energy 0.163128 Eh
Sum of electronic and zero-point Energies -952.850668 Eh
Sum of electronic and thermal Energies -952.836373 Eh
Sum of electronic and thermal Enthalpies -952.835429 Eh
Sum of electronic and thermal Free Energies -952.891909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8137 -0.5095 -4.4785 4.8587

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6849 -83.1341 -94.1143 -2.5373 5.6549 -2.3944

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